5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 370929
• 分子式: C10H16ClFN4O2S
• 平均质量: 310.7760432
• 单一同位素质量: 310.06665267
• SMILES: c1(S(=O)(=O)NC[C@H]2NC[C@H](C2)F)c(n(nc1C)C)Cl
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C10H16ClFN4O2S/c1-6-9(10(11)16(2)15-6)19(17,18)14-5-8-3-7(12)4-13-8/h7-8,13-14H,3-5H2,1-2H3/t7-,8-/m0/s1
• InChIKey: FPQGQZHVCQDQLZ-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.6990647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1013713
• LogD (pH = 7.4): -1.4914218
• Log P: -1.2279197
• 摩尔折射率: 80.9748 cm^3
• 极化性: 27.81704 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -0.73
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3